MMsINC Database Search


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MMsINC code: MMs02431317

Type: Neutral
Formula: C₁₉H₃₂NO+

SMILES:

OC(\C=C/c1ccccc1)C(CCCCC)C[N+](C)(C)C

InChI:

InChI=1/C19H32NO/c1-5-6-8-13-18(16-20(2,3)4)19(21)15-14-17-11-9-7-10-12-17/h7,9-12,14-15,18-19,21H,5-6,8,13,16H2,1-4H3/q+1/b15-14-/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.847 kcal/mol

Physical Properties
Molecular Weight: 290.471 g/mol	logS: -3.89365	SlogP: 3.9634	Reactive groups: 0

Topological Properties
Globularity: 0.0890267	Sterimol/B1: 2.99949	Sterimol/B2: 3.02235	Sterimol/B3: 3.70429
Sterimol/B4: 8.42224	Sterimol/L: 16.0172

Surface and Volume Properties
Accessible surface: 577.893	Positive charged surface: 443.444	Negative charged surface: 134.449	Volume: 327.375
Hydrophobic surface: 484.547	Hydrophilic surface: 93.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.